[1R-(1a,2ß,5a)]-5-methyl-2-(1-methylethyl)cyclohexyl isobutyrate (CED0089145)

Record Information

Version

1.0

Creation Date

2026-04-06 10:52:07 UTC

Update Date

2026-08-19 07:49:16 UTC

Accession Number

CHEM122906

Identification

Common Name

[1R-(1a,2ß,5a)]-5-methyl-2-(1-methylethyl)cyclohexyl isobutyrate

Class

Small Molecule

Description

[1R-(1a,2ß,5a)]-5-methyl-2-(1-methylethyl)cyclohexyl isobutyrate belongs to the monoterpenoids, a subclass of prenol lipids within the organic compounds. It is classified under the superclass of lipids and lipid-like molecules. The compound has the formula C14H26O2 and an average molecular weight of 226.35 g/mol.

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Not Available

Chemical Formula

C₁₄H₂₆O₂

Average Molecular Mass

226.350 g/mol

Monoisotopic Mass

226.193 g/mol

CAS Registry Number

64480-03-1

IUPAC Name

Not Available

Traditional Name

Not Available

SMILES

Not Available

InChI Identifier

InChI=1S/C14H26O2/c1-9(2)12-7-6-11(5)8-13(12)16-14(15)10(3)4/h9-13H,6-8H2,1-5H3

InChI Key

CSZKNSMAMITXAD-UHFFFAOYSA-N

Chemical Taxonomy

Classification

Not classified

Biological Properties

Status

Detected and Not Quantified

Origin

Not Available

Cellular Locations

Not Available

Biofluid Locations

Not Available

Tissue Locations

Not Available

Applications

Not Available

Biological Roles

Not Available

Chemical Roles

Not Available

Organoleptic Effects

Not Available

Physical Properties

State

Not Available

Appearance

Not Available

Experimental Properties

Property	Value
Melting Point	Not Available
Boiling Point	Not Available
Solubility	Not Available

Predicted Properties

Not Available

Spectra

Not Available

Toxicity Profile

Mechanism of Toxicity

Not Available

Carcinogenicity (IARC Classification)

Not Available

Minimum Risk Level

Not Available

Symptoms

Not Available

Treatment

Not Available

Toxicity Values

Toxicity Value	Unit	Value Range	Organism	Dose Descriptor	Route of Exposure	Predicted or Experimental	Reference
6638.0	Log mg/kg	[3700:12000]	Rat	LD50	oral	predicted	Not Available

Health Effects

Health Effect	Relationship	Direction	Reference

Exposure Sources

Source ID	Source	Sector	Reference
10	Insecticides	Agriculture & land management	Not Available
545	Food Preservation	Food, food processing & cookware	Not Available
556	Cigar Cigarettes	Household cleaning & consumer products	Not Available
561	Perfumes Within Detergents And Soaps	Household cleaning & consumer products	Not Available
563	Soap Detergents	Household cleaning & consumer products	Not Available
569	Tobacco Smoke Filters	Household cleaning & consumer products	Not Available
580	Manufacture Preparation Of Tobacco Products	Industrial manufacturing & chemical processing	Not Available
605	Pest Repellants	Agriculture & land management	Not Available
609	Aftershave	Personal care & cosmetics	Not Available
610	Aftersun Products	Personal care & cosmetics	Not Available
611	Anti Perspirants Or Body Deoderants	Personal care & cosmetics	Not Available
613	Depilatories	Personal care & cosmetics	Not Available
614	Essential Oils Or Perfumes	Personal care & cosmetics	Not Available
615	Eye Makeup Products	Personal care & cosmetics	Not Available
618	Lip Makeup Products	Personal care & cosmetics	Not Available
740	Paper	Paper, pulp & fiber products	Not Available

Pathways

0 pathways

No pathways found

No metabolic pathways have been associated with this synthetic chemical

Targets

Structure	Protein	UniProt ID	Organism	Relationship	Details
Click to view 3D structure	Transient receptor potential cation channel subfamily A member 1	Q6RI86	Rattus norvegicus	Predicted (SEA)	131.565
Click to view 3D structure	Muscarinic acetylcholine receptor M1	P11229	Humans	Predicted (SEA)	2110.57
Click to view 3D structure	Muscarinic acetylcholine receptor M1	P08482	Rattus norvegicus	Predicted (SEA)	609.559
Click to view 3D structure	Muscarinic acetylcholine receptor M2	P08172	Humans	Predicted (SEA)	2218.0
Click to view 3D structure	Muscarinic acetylcholine receptor M2	P10980	Rattus norvegicus	Predicted (SEA)	409.487
Click to view 3D structure	Muscarinic acetylcholine receptor M4	P08485	Rattus norvegicus	Predicted (SEA)	153.674
Click to view 3D structure	Muscarinic acetylcholine receptor M4	P08173	Humans	Predicted (SEA)	1819.65
Click to view 3D structure	Transient receptor potential cation channel subfamily M member 8	Q7Z2W7	Humans	Predicted (SEA)	242.422
Click to view 3D structure	Acetylcholinesterase	O42275	Electrophorus electricus	Predicted (SEA)	1887.77
Click to view 3D structure	Muscarinic acetylcholine receptor M3	P20309	Humans	Predicted (SEA)	2636.6
Click to view 3D structure	Muscarinic acetylcholine receptor M3	P08483	Rattus norvegicus	Predicted (SEA)	393.372
Click to view 3D structure	Carbonic anhydrase 1	P00915	Humans	Predicted (SEA)	2683.93
Click to view 3D structure	Carbonic anhydrase 2	P00918	Humans	Predicted (SEA)	3172.67
Click to view 3D structure	Cholinesterase	P81908	Equus caballus	Predicted (SEA)	2161.56
Click to view 3D structure	Muscarinic acetylcholine receptor M5	P08912	Humans	Predicted (SEA)	3198.2
Click to view 3D structure	Spermidine synthase	Q6QA75	Sus scrofa	Predicted (SEA)	1.01204
Click to view 3D structure	Spermidine synthase	Q4CXJ6	Trypanosoma cruzi (strain CL Brener)	Predicted (SEA)	1.01204
Click to view 3D structure	Spermidine synthase	Q9NFS5	Plasmodium falciparum	Predicted (SEA)	1.01204
Click to view 3D structure	Sodium-dependent dopamine transporter	P23977	Rattus norvegicus	Predicted (SEA)	2549.25
Click to view 3D structure	Sodium-dependent dopamine transporter	Q01959	Humans	Predicted (SEA)	6263.83
Click to view 3D structure	Muscarinic acetylcholine receptor M3	Q8VH26	Cavia porcellus	Predicted (SEA)	964.941
Click to view 3D structure	Norepinephrine transporter	Q9WTR4	Rattus norvegicus	Predicted (SEA)	2252.65
Click to view 3D structure	DNA damage-inducible transcript 3 protein	P35639	Mus musculus	Predicted (SEA)	4721.17
Click to view 3D structure	X-box-binding protein 1	P17861	Humans	Predicted (SEA)	4728.64
Click to view 3D structure	Sodium-dependent noradrenaline transporter	P23975	Humans	Predicted (SEA)	6331.4